Rational design of stable carbon nitride monolayer membranes for highly controllable CO capture and separation from CH and CH.

CO capture and separation from natural and fuel gas are important industrial issues that refer to the control of CO emissions and the purification of target gases. Here, a novel non-planar g-CN monolayer that could be synthesized the supramolecular self-assembly strategy was identified using DFT calculations. The cohesive energy, phonon spectrum, BOMD, and mechanical stability criteria confirm the stability of the g-CN monolayer.

First-principles insights into the CN monolayer as a highly efficient sensor and scavenger for the detection of selective volatile organic compounds.

The design of new gas sensors and scavengers of volatile organic compounds (VOCs) is desirable for VOC enriching, separation and utilization. Herein, first-principles methods were performed to investigate the potential of CN monolayers as highly efficient sensors and scavengers for selective VOCs (toluene, benzene, vinyl chloride, ethane, methanal, acetone, ethanol, and acetaldehyde). The physisorption of toluene, benzene, acetone, ethanol, acetaldehyde, and methanal has relatively high adsorption strength and can significantly tune the electronic properties and work function () of the CN, indicating that the CN monolayer is highly sensitive and selective to these VOC gases.

First-Principles Investigation of Adsorption Behaviors and Electronic, Optical, and Gas-Sensing Properties of Pure and Pd-Decorated GeS Monolayers.

The extensive applications of two-dimensional (2D) transition metal disulfides in gas sensing prompt us to explore the adsorption, electronic, optical, and gas-sensing properties of the pure and Pd-decorated GeS monolayers interacting with NO, NO, CO, CO, SO, NH, HS, HCN, HF, CH, N, and H gases by using first-principles methods. Our results showed that the pure GeS monolayer is not appropriate to develop gas sensors. The stability of the Pd-decorated GeS (Pd-GeS) monolayer was determined by binding energy, transition state theory, and molecular dynamics simulations, and the Pd decoration has a significant effect on adsorption strength and the change in electronic properties (especially electrical conductivity).